| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4788090
Max Phase: Preclinical
Molecular Formula: C18H17NO6
Molecular Weight: 343.34
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(CCc2cccc3c2oc(=O)n3CC(=O)O)ccc1O
Standard InChI: InChI=1S/C18H17NO6/c1-24-15-9-11(6-8-14(15)20)5-7-12-3-2-4-13-17(12)25-18(23)19(13)10-16(21)22/h2-4,6,8-9,20H,5,7,10H2,1H3,(H,21,22)
Standard InChI Key: TXLVJNXHFOYVAM-UHFFFAOYSA-N
Associated Targets(non-human)
Aldose reductase 4007 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 343.34 | Molecular Weight (Monoisotopic): 343.1056 | AlogP: 2.18 | #Rotatable Bonds: 6 |
| Polar Surface Area: 101.90 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.50 | CX Basic pKa: | CX LogP: 2.75 | CX LogD: -0.63 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.71 | Np Likeness Score: -0.02 |
References
| 1. Zhang X,Chen H,Lei Y,Zhang X,Xu L,Liu W,Fan Z,Ma Z,Yin Z,Li L,Zhu C,Ma B. (2021) Multifunctional agents based on benzoxazolone as promising therapeutic drugs for diabetic nephropathy., 215 [PMID:33588177] [10.1016/j.ejmech.2021.113269] |
Source
Source(1):